4,9-ditert-butylphenanthrene

C22H26 — CID 140702343

IUPAC4,9-ditert-butylphenanthrene
SMILESCC(C)(C)c1cc2cccc(C(C)(C)C)c2c2ccccc12
InChIInChI=1S/C22H26/c1-21(2,3)18-13-9-10-15-14-19(22(4,5)6)16-11-7-8-12-17(16)20(15)18/h7-14H,1-6H3
InChIKeyROTGCHJYHJSJNX-UHFFFAOYSA-N
MW290.45 g/mol
LogP6.59
Rot. Bonds

About 4,9-ditert-butylphenanthrene

4,9-ditert-butylphenanthrene (PubChem CID 140702343) has the molecular formula C22H26 and a molecular weight of 290.45 g/mol. Its IUPAC name is 4,9-ditert-butylphenanthrene.

Molecular Properties

Compound Name4,9-ditert-butylphenanthrene
PubChem CID140702343
Molecular FormulaC22H26
Molecular Weight290.45 g/mol
Exact Mass290.20
IUPAC Name4,9-ditert-butylphenanthrene
SMILESCC(C)(C)c1cc2cccc(C(C)(C)C)c2c2ccccc12
InChIInChI=1S/C22H26/c1-21(2,3)18-13-9-10-15-14-19(22(4,5)6)16-11-7-8-12-17(16)20(15)18/h7-14H,1-6H3
InChIKeyROTGCHJYHJSJNX-UHFFFAOYSA-N
XLogP6.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4,10-ditert-butylpyrene
CID 140674457
5-tert-butylchrysene
CID 140946805
10-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 140946759
2,3-ditert-butylnaphthalene
CID 14173307
1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene
CID 157219441
10-tert-butyl-3-phenylphenanthrene
CID 164811784
1-tert-butylcoronene
CID 23533016
1-tert-butyldibenzofuran
CID 59078665
1-(1,1-dinaphthalen-1-ylethyl)naphthalene
CID 91541516
1-tert-butyl-8-(trifluoromethyl)naphthalene
CID 155794359
tert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane
CID 162054117
4-N,5-N-bis(2-tert-butylphenyl)pyrene-4,5-diimine
CID 140654326

Frequently Asked Questions

What is the IUPAC name of 4,9-ditert-butylphenanthrene?
The IUPAC name of 4,9-ditert-butylphenanthrene (CID 140702343) is 4,9-ditert-butylphenanthrene.
What is the SMILES notation for 4,9-ditert-butylphenanthrene?
The canonical SMILES for 4,9-ditert-butylphenanthrene is CC(C)(C)c1cc2cccc(C(C)(C)C)c2c2ccccc12.
What is the InChIKey of 4,9-ditert-butylphenanthrene?
The InChIKey is ROTGCHJYHJSJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26/c1-21(2,3)18-13-9-10-15-14-19(22(4,5)6)16-11-7-8-12-17(16)20(15)18/h7-14H,1-6H3.
What are the key properties of 4,9-ditert-butylphenanthrene?
4,9-ditert-butylphenanthrene has a molecular weight of 290.45 g/mol, XLogP of 6.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-ditert-butylphenanthrene is sourced from PubChem (CID 140702343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).